(1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium

C29H33N2O2+ — CID 2518560

About (1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium

(1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (PubChem CID 2518560) has the molecular formula C29H33N2O2+ and a molecular weight of 441.60 g/mol. Its IUPAC name is (1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.

Molecular Properties

• Compound Name: (1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
• PubChem CID: 2518560
• Molecular Formula: C29H33N2O2+
• Molecular Weight: 441.60 g/mol
• Exact Mass: 441.25
• IUPAC Name: (1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium
• SMILES: CCOc1cc([C@H]2[NH2+]C[C@@H](c3ccccc3)c3c2[nH]c2ccccc32)ccc1OCC(C)C
• InChI: InChI=1S/C29H32N2O2/c1-4-32-26-16-21(14-15-25(26)33-18-19(2)3)28-29-27(22-12-8-9-13-24(22)31-29)23(17-30-28)20-10-6-5-7-11-20/h5-16,19,23,28,30-31H,4,17-18H2,1-3H3/p+1/t23-,28+/m0/s1
• InChIKey: OTJQJEUYFTUZQO-NEKDWFFYSA-O
• XLogP: 5.40
• TPSA: 50.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.60
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?

The IUPAC name of (1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium (CID 2518560) is (1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium.

What is the SMILES notation for (1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?

The canonical SMILES for (1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is CCOc1cc([C@H]2[NH2+]C[C@@H](c3ccccc3)c3c2[nH]c2ccccc32)ccc1OCC(C)C.

What is the InChIKey of (1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?

The InChIKey is OTJQJEUYFTUZQO-NEKDWFFYSA-O. The full InChI is InChI=1S/C29H32N2O2/c1-4-32-26-16-21(14-15-25(26)33-18-19(2)3)28-29-27(22-12-8-9-13-24(22)31-29)23(17-30-28)20-10-6-5-7-11-20/h5-16,19,23,28,30-31H,4,17-18H2,1-3H3/p+1/t23-,28+/m0/s1.

What are the key properties of (1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium?

(1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium has a molecular weight of 441.60 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S)-1-[3-ethoxy-4-(2-methylpropoxy)phenyl]-4-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 2518560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).